Characterization of residues flexibility.

Abstract

<p>The Cα B-factor for each residue in trypsin computed from MD simulation trajectories in the form of catechin-free (black) and complex with EC (red), ECG (blue), EGC (dark-cyan) and EGCG (magenta), respectively. The orange line represents the Cα B-factor from PDB file. The wiring diagram shows the secondary structure of trypsin. The bar chart at the bottom of picture shows the distance range of the Cα atom to the nearest heavy atom of catechins. The inset enlarges the sequence motifs in the S1 pocket.</p